2-(3-{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile

• ChemBase编号: 369668
• 分子式: C21H16N6O
• 平均质量: 368.39134
• 单一同位素质量: 368.13855916
• SMILES: n1c(noc1C1CC1)Cn1nc(cc1)c1cc(c2c(C#N)cccn2)ccc1
• Canonical SMILES: N#Cc1cccnc1c1cccc(c1)c1ccn(n1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H16N6O/c22-12-17-5-2-9-23-20(17)16-4-1-3-15(11-16)18-8-10-27(25-18)13-19-24-21(28-26-19)14-6-7-14/h1-5,8-11,14H,6-7,13H2
• InChIKey: ASRVHUHBHLDORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• 别名: 2-(3-{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9636574
• LogD (pH = 7.4): 3.9637668
• Log P: 3.9637682
• 摩尔折射率: 114.6338 cm^3
• 极化性: 41.158947 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.21
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5